USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 ASN : amide:sc=-0.00778 K(o=-0.0078,f=0.91) USER MOD Single : A 16 GLN : amide:sc= 0.991 K(o=0.99,f=-0.6) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -18:sc= 0.378 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0241 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 61:sc= 0.136 USER MOD Single : A 44 THR OG1 : rot 171:sc= -0.372 USER MOD Single : A 46 ASN : amide:sc= -0.953 K(o=-0.95,f=-0.25) USER MOD Single : A 52 THR OG1 : rot -12:sc= 1.17 USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.989 (180deg=-1.91) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -0.0587 X(o=-0.059,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 58.798 -20.235 16.716 1.00 1.00 N ATOM 165 CA GLY A 12 58.245 -21.558 16.458 1.00 1.00 C ATOM 166 C GLY A 12 56.722 -21.510 16.408 1.00 1.00 C ATOM 167 O GLY A 12 56.048 -22.474 16.770 1.00 1.00 O ATOM 0 HA2 GLY A 12 58.632 -21.941 15.514 1.00 1.00 H new ATOM 0 HA3 GLY A 12 58.566 -22.249 17.237 1.00 1.00 H new ATOM 171 N ALA A 13 56.189 -20.379 15.957 1.00 1.00 N ATOM 172 CA ALA A 13 54.743 -20.210 15.862 1.00 1.00 C ATOM 173 C ALA A 13 54.285 -20.336 14.413 1.00 1.00 C ATOM 174 O ALA A 13 53.186 -20.821 14.138 1.00 1.00 O ATOM 175 CB ALA A 13 54.340 -18.839 16.408 1.00 1.00 C ATOM 0 H ALA A 13 56.732 -19.571 15.653 1.00 1.00 H new ATOM 0 HA ALA A 13 54.265 -20.991 16.453 1.00 1.00 H new ATOM 0 HB1 ALA A 13 53.259 -18.721 16.333 1.00 1.00 H new ATOM 0 HB2 ALA A 13 54.642 -18.760 17.452 1.00 1.00 H new ATOM 0 HB3 ALA A 13 54.831 -18.058 15.828 1.00 1.00 H new ATOM 181 N ASP A 14 55.135 -19.899 13.489 1.00 1.00 N ATOM 182 CA ASP A 14 54.808 -19.969 12.071 1.00 1.00 C ATOM 183 C ASP A 14 55.313 -21.277 11.473 1.00 1.00 C ATOM 184 O ASP A 14 54.770 -21.771 10.485 1.00 1.00 O ATOM 185 CB ASP A 14 55.439 -18.789 11.329 1.00 1.00 C ATOM 186 CG ASP A 14 56.957 -18.844 11.457 1.00 1.00 C ATOM 187 OD1 ASP A 14 57.429 -19.380 12.446 1.00 1.00 O ATOM 188 OD2 ASP A 14 57.626 -18.349 10.566 1.00 1.00 O ATOM 0 H ASP A 14 56.049 -19.496 13.695 1.00 1.00 H new ATOM 0 HA ASP A 14 53.724 -19.926 11.963 1.00 1.00 H new ATOM 0 HB2 ASP A 14 55.153 -18.815 10.277 1.00 1.00 H new ATOM 0 HB3 ASP A 14 55.065 -17.850 11.737 1.00 1.00 H new ATOM 193 N ASN A 15 56.356 -21.835 12.081 1.00 1.00 N ATOM 194 CA ASN A 15 56.924 -23.088 11.602 1.00 1.00 C ATOM 195 C ASN A 15 55.823 -24.112 11.353 1.00 1.00 C ATOM 196 O ASN A 15 56.037 -25.119 10.680 1.00 1.00 O ATOM 197 CB ASN A 15 57.914 -23.641 12.631 1.00 1.00 C ATOM 198 CG ASN A 15 59.041 -24.385 11.922 1.00 1.00 C ATOM 199 OD1 ASN A 15 58.789 -25.181 11.018 1.00 1.00 O ATOM 200 ND2 ASN A 15 60.278 -24.171 12.283 1.00 1.00 N ATOM 0 H ASN A 15 56.821 -21.442 12.900 1.00 1.00 H new ATOM 0 HA ASN A 15 57.445 -22.894 10.665 1.00 1.00 H new ATOM 0 HB2 ASN A 15 58.324 -22.826 13.228 1.00 1.00 H new ATOM 0 HB3 ASN A 15 57.400 -24.313 13.319 1.00 1.00 H new ATOM 0 HD21 ASN A 15 61.038 -24.664 11.815 1.00 1.00 H new ATOM 0 HD22 ASN A 15 60.484 -23.511 13.033 1.00 1.00 H new ATOM 207 N GLN A 16 54.641 -23.844 11.901 1.00 1.00 N ATOM 208 CA GLN A 16 53.510 -24.749 11.734 1.00 1.00 C ATOM 209 C GLN A 16 52.547 -24.212 10.679 1.00 1.00 C ATOM 210 O GLN A 16 51.795 -24.971 10.067 1.00 1.00 O ATOM 211 CB GLN A 16 52.773 -24.915 13.064 1.00 1.00 C ATOM 212 CG GLN A 16 51.862 -23.708 13.297 1.00 1.00 C ATOM 213 CD GLN A 16 51.524 -23.589 14.780 1.00 1.00 C ATOM 214 OE1 GLN A 16 51.173 -24.581 15.419 1.00 1.00 O ATOM 215 NE2 GLN A 16 51.611 -22.428 15.369 1.00 1.00 N ATOM 0 H GLN A 16 54.443 -23.014 12.460 1.00 1.00 H new ATOM 0 HA GLN A 16 53.888 -25.717 11.406 1.00 1.00 H new ATOM 0 HB2 GLN A 16 52.184 -25.832 13.053 1.00 1.00 H new ATOM 0 HB3 GLN A 16 53.490 -25.006 13.880 1.00 1.00 H new ATOM 0 HG2 GLN A 16 52.355 -22.798 12.954 1.00 1.00 H new ATOM 0 HG3 GLN A 16 50.947 -23.814 12.714 1.00 1.00 H new ATOM 0 HE21 GLN A 16 51.902 -21.607 14.838 1.00 1.00 H new ATOM 0 HE22 GLN A 16 51.388 -22.341 16.361 1.00 1.00 H new ATOM 224 N SER A 17 52.576 -22.899 10.472 1.00 1.00 N ATOM 225 CA SER A 17 51.701 -22.272 9.488 1.00 1.00 C ATOM 226 C SER A 17 52.190 -22.563 8.073 1.00 1.00 C ATOM 227 O SER A 17 51.390 -22.755 7.158 1.00 1.00 O ATOM 228 CB SER A 17 51.660 -20.760 9.715 1.00 1.00 C ATOM 229 OG SER A 17 51.004 -20.139 8.619 1.00 1.00 O ATOM 0 H SER A 17 53.191 -22.253 10.968 1.00 1.00 H new ATOM 0 HA SER A 17 50.699 -22.684 9.605 1.00 1.00 H new ATOM 0 HB2 SER A 17 51.135 -20.534 10.643 1.00 1.00 H new ATOM 0 HB3 SER A 17 52.672 -20.368 9.817 1.00 1.00 H new ATOM 0 HG SER A 17 50.975 -19.170 8.762 1.00 1.00 H new ATOM 235 N GLU A 18 53.507 -22.595 7.902 1.00 1.00 N ATOM 236 CA GLU A 18 54.091 -22.864 6.594 1.00 1.00 C ATOM 237 C GLU A 18 53.469 -24.112 5.976 1.00 1.00 C ATOM 238 O GLU A 18 53.459 -24.273 4.755 1.00 1.00 O ATOM 239 CB GLU A 18 55.602 -23.056 6.725 1.00 1.00 C ATOM 240 CG GLU A 18 55.896 -24.043 7.856 1.00 1.00 C ATOM 241 CD GLU A 18 57.388 -24.353 7.904 1.00 1.00 C ATOM 242 OE1 GLU A 18 58.115 -23.579 8.504 1.00 1.00 O ATOM 243 OE2 GLU A 18 57.782 -25.361 7.340 1.00 1.00 O ATOM 0 H GLU A 18 54.186 -22.439 8.647 1.00 1.00 H new ATOM 0 HA GLU A 18 53.889 -22.012 5.945 1.00 1.00 H new ATOM 0 HB2 GLU A 18 56.014 -23.428 5.787 1.00 1.00 H new ATOM 0 HB3 GLU A 18 56.084 -22.100 6.928 1.00 1.00 H new ATOM 0 HG2 GLU A 18 55.573 -23.624 8.809 1.00 1.00 H new ATOM 0 HG3 GLU A 18 55.330 -24.962 7.704 1.00 1.00 H new ATOM 250 N CYS A 19 52.953 -24.993 6.827 1.00 1.00 N ATOM 251 CA CYS A 19 52.332 -26.225 6.353 1.00 1.00 C ATOM 252 C CYS A 19 51.038 -25.918 5.606 1.00 1.00 C ATOM 253 O CYS A 19 50.654 -26.642 4.687 1.00 1.00 O ATOM 254 CB CYS A 19 52.034 -27.147 7.536 1.00 1.00 C ATOM 255 SG CYS A 19 51.166 -28.622 6.946 1.00 1.00 S ATOM 0 H CYS A 19 52.952 -24.879 7.841 1.00 1.00 H new ATOM 0 HA CYS A 19 53.023 -26.721 5.671 1.00 1.00 H new ATOM 0 HB2 CYS A 19 52.962 -27.432 8.032 1.00 1.00 H new ATOM 0 HB3 CYS A 19 51.425 -26.624 8.274 1.00 1.00 H new ATOM 0 HG CYS A 19 50.675 -28.393 5.764 1.00 1.00 H new ATOM 261 N GLU A 20 50.370 -24.841 6.006 1.00 1.00 N ATOM 262 CA GLU A 20 49.119 -24.449 5.367 1.00 1.00 C ATOM 263 C GLU A 20 49.394 -23.643 4.101 1.00 1.00 C ATOM 264 O GLU A 20 48.475 -23.315 3.351 1.00 1.00 O ATOM 265 CB GLU A 20 48.279 -23.612 6.334 1.00 1.00 C ATOM 266 CG GLU A 20 48.220 -24.310 7.694 1.00 1.00 C ATOM 267 CD GLU A 20 47.594 -25.693 7.545 1.00 1.00 C ATOM 268 OE1 GLU A 20 46.679 -25.824 6.750 1.00 1.00 O ATOM 269 OE2 GLU A 20 48.041 -26.600 8.228 1.00 1.00 O ATOM 0 H GLU A 20 50.671 -24.228 6.764 1.00 1.00 H new ATOM 0 HA GLU A 20 48.571 -25.352 5.098 1.00 1.00 H new ATOM 0 HB2 GLU A 20 48.712 -22.618 6.442 1.00 1.00 H new ATOM 0 HB3 GLU A 20 47.272 -23.480 5.937 1.00 1.00 H new ATOM 0 HG2 GLU A 20 49.224 -24.399 8.110 1.00 1.00 H new ATOM 0 HG3 GLU A 20 47.637 -23.712 8.394 1.00 1.00 H new ATOM 276 N TYR A 21 50.665 -23.329 3.870 1.00 1.00 N ATOM 277 CA TYR A 21 51.050 -22.562 2.692 1.00 1.00 C ATOM 278 C TYR A 21 51.491 -23.493 1.568 1.00 1.00 C ATOM 279 O TYR A 21 51.098 -23.319 0.413 1.00 1.00 O ATOM 280 CB TYR A 21 52.190 -21.605 3.042 1.00 1.00 C ATOM 281 CG TYR A 21 53.182 -21.565 1.905 1.00 1.00 C ATOM 282 CD1 TYR A 21 54.251 -22.470 1.875 1.00 1.00 C ATOM 283 CD2 TYR A 21 53.035 -20.623 0.880 1.00 1.00 C ATOM 284 CE1 TYR A 21 55.171 -22.432 0.820 1.00 1.00 C ATOM 285 CE2 TYR A 21 53.955 -20.586 -0.175 1.00 1.00 C ATOM 286 CZ TYR A 21 55.023 -21.490 -0.204 1.00 1.00 C ATOM 287 OH TYR A 21 55.930 -21.454 -1.244 1.00 1.00 O ATOM 0 H TYR A 21 51.440 -23.592 4.478 1.00 1.00 H new ATOM 0 HA TYR A 21 50.186 -21.989 2.356 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.796 -20.606 3.230 1.00 1.00 H new ATOM 0 HB3 TYR A 21 52.684 -21.930 3.958 1.00 1.00 H new ATOM 0 HD1 TYR A 21 54.366 -23.197 2.665 1.00 1.00 H new ATOM 0 HD2 TYR A 21 52.212 -19.924 0.903 1.00 1.00 H new ATOM 0 HE1 TYR A 21 55.995 -23.130 0.797 1.00 1.00 H new ATOM 0 HE2 TYR A 21 53.840 -19.860 -0.966 1.00 1.00 H new ATOM 0 HH TYR A 21 55.682 -20.742 -1.870 1.00 1.00 H new ATOM 297 N THR A 22 52.310 -24.482 1.911 1.00 1.00 N ATOM 298 CA THR A 22 52.797 -25.435 0.922 1.00 1.00 C ATOM 299 C THR A 22 51.655 -26.302 0.405 1.00 1.00 C ATOM 300 O THR A 22 51.731 -26.859 -0.691 1.00 1.00 O ATOM 301 CB THR A 22 53.877 -26.325 1.542 1.00 1.00 C ATOM 302 OG1 THR A 22 54.723 -26.827 0.515 1.00 1.00 O ATOM 303 CG2 THR A 22 53.217 -27.493 2.279 1.00 1.00 C ATOM 0 H THR A 22 52.648 -24.643 2.860 1.00 1.00 H new ATOM 0 HA THR A 22 53.221 -24.878 0.086 1.00 1.00 H new ATOM 0 HB THR A 22 54.469 -25.741 2.247 1.00 1.00 H new ATOM 0 HG1 THR A 22 55.416 -27.396 0.911 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.987 -28.126 2.720 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.569 -27.107 3.066 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.624 -28.078 1.576 1.00 1.00 H new ATOM 311 N ASP A 23 50.596 -26.413 1.201 1.00 1.00 N ATOM 312 CA ASP A 23 49.442 -27.215 0.813 1.00 1.00 C ATOM 313 C ASP A 23 48.431 -26.366 0.049 1.00 1.00 C ATOM 314 O ASP A 23 47.870 -26.803 -0.956 1.00 1.00 O ATOM 315 CB ASP A 23 48.777 -27.808 2.056 1.00 1.00 C ATOM 316 CG ASP A 23 49.366 -29.182 2.358 1.00 1.00 C ATOM 317 OD1 ASP A 23 50.579 -29.306 2.316 1.00 1.00 O ATOM 318 OD2 ASP A 23 48.596 -30.088 2.627 1.00 1.00 O ATOM 0 H ASP A 23 50.513 -25.961 2.112 1.00 1.00 H new ATOM 0 HA ASP A 23 49.785 -28.021 0.165 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.924 -27.145 2.908 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.702 -27.891 1.899 1.00 1.00 H new ATOM 323 N TRP A 24 48.203 -25.149 0.533 1.00 1.00 N ATOM 324 CA TRP A 24 47.257 -24.246 -0.112 1.00 1.00 C ATOM 325 C TRP A 24 47.613 -24.058 -1.584 1.00 1.00 C ATOM 326 O TRP A 24 46.812 -24.361 -2.469 1.00 1.00 O ATOM 327 CB TRP A 24 47.266 -22.888 0.593 1.00 1.00 C ATOM 328 CG TRP A 24 46.944 -21.813 -0.394 1.00 1.00 C ATOM 329 CD1 TRP A 24 45.718 -21.583 -0.918 1.00 1.00 C ATOM 330 CD2 TRP A 24 47.834 -20.820 -0.981 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.798 -20.513 -1.792 1.00 1.00 N ATOM 332 CE2 TRP A 24 47.082 -20.009 -1.864 1.00 1.00 C ATOM 333 CE3 TRP A 24 49.206 -20.548 -0.836 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.671 -18.964 -2.577 1.00 1.00 C ATOM 335 CZ3 TRP A 24 49.802 -19.496 -1.551 1.00 1.00 C ATOM 336 CH2 TRP A 24 49.036 -18.707 -2.420 1.00 1.00 C ATOM 0 H TRP A 24 48.657 -24.768 1.363 1.00 1.00 H new ATOM 0 HA TRP A 24 46.262 -24.685 -0.043 1.00 1.00 H new ATOM 0 HB2 TRP A 24 46.538 -22.882 1.404 1.00 1.00 H new ATOM 0 HB3 TRP A 24 48.243 -22.705 1.041 1.00 1.00 H new ATOM 0 HD1 TRP A 24 44.823 -22.143 -0.691 1.00 1.00 H new ATOM 0 HE1 TRP A 24 45.007 -20.142 -2.318 1.00 1.00 H new ATOM 0 HE3 TRP A 24 49.805 -21.152 -0.171 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 47.077 -18.358 -3.245 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 50.856 -19.294 -1.430 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.500 -17.901 -2.968 1.00 1.00 H new ATOM 347 N LYS A 25 48.818 -23.559 -1.837 1.00 1.00 N ATOM 348 CA LYS A 25 49.269 -23.335 -3.205 1.00 1.00 C ATOM 349 C LYS A 25 49.067 -24.589 -4.049 1.00 1.00 C ATOM 350 O LYS A 25 48.883 -24.509 -5.264 1.00 1.00 O ATOM 351 CB LYS A 25 50.748 -22.947 -3.211 1.00 1.00 C ATOM 352 CG LYS A 25 51.137 -22.438 -4.601 1.00 1.00 C ATOM 353 CD LYS A 25 52.572 -21.909 -4.568 1.00 1.00 C ATOM 354 CE LYS A 25 52.574 -20.416 -4.901 1.00 1.00 C ATOM 355 NZ LYS A 25 53.966 -19.890 -4.817 1.00 1.00 N ATOM 0 H LYS A 25 49.495 -23.304 -1.118 1.00 1.00 H new ATOM 0 HA LYS A 25 48.679 -22.524 -3.633 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.935 -22.176 -2.464 1.00 1.00 H new ATOM 0 HB3 LYS A 25 51.362 -23.807 -2.942 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.051 -23.242 -5.331 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.454 -21.648 -4.915 1.00 1.00 H new ATOM 0 HD2 LYS A 25 53.009 -22.073 -3.583 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.188 -22.453 -5.284 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.173 -20.255 -5.902 1.00 1.00 H new ATOM 0 HE3 LYS A 25 51.928 -19.877 -4.208 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 53.968 -18.875 -5.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 54.333 -20.031 -3.854 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 54.570 -20.397 -5.495 1.00 1.00 H new ATOM 369 N SER A 26 49.100 -25.747 -3.398 1.00 1.00 N ATOM 370 CA SER A 26 48.921 -27.013 -4.099 1.00 1.00 C ATOM 371 C SER A 26 47.441 -27.274 -4.363 1.00 1.00 C ATOM 372 O SER A 26 47.049 -27.605 -5.482 1.00 1.00 O ATOM 373 CB SER A 26 49.503 -28.157 -3.270 1.00 1.00 C ATOM 374 OG SER A 26 48.530 -29.186 -3.142 1.00 1.00 O ATOM 0 H SER A 26 49.248 -25.835 -2.393 1.00 1.00 H new ATOM 0 HA SER A 26 49.444 -26.955 -5.053 1.00 1.00 H new ATOM 0 HB2 SER A 26 50.401 -28.547 -3.748 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.798 -27.795 -2.285 1.00 1.00 H new ATOM 0 HG SER A 26 48.900 -29.922 -2.612 1.00 1.00 H new ATOM 380 N SER A 27 46.625 -27.124 -3.325 1.00 1.00 N ATOM 381 CA SER A 27 45.189 -27.346 -3.456 1.00 1.00 C ATOM 382 C SER A 27 44.552 -26.251 -4.304 1.00 1.00 C ATOM 383 O SER A 27 43.505 -26.458 -4.918 1.00 1.00 O ATOM 384 CB SER A 27 44.536 -27.370 -2.074 1.00 1.00 C ATOM 385 OG SER A 27 43.505 -28.348 -2.059 1.00 1.00 O ATOM 0 H SER A 27 46.930 -26.852 -2.390 1.00 1.00 H new ATOM 0 HA SER A 27 45.033 -28.306 -3.948 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.280 -27.598 -1.311 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.126 -26.389 -1.836 1.00 1.00 H new ATOM 0 HG SER A 27 43.085 -28.367 -1.174 1.00 1.00 H new ATOM 391 N GLY A 28 45.190 -25.085 -4.332 1.00 1.00 N ATOM 392 CA GLY A 28 44.675 -23.963 -5.108 1.00 1.00 C ATOM 393 C GLY A 28 44.763 -24.249 -6.603 1.00 1.00 C ATOM 394 O GLY A 28 44.365 -23.425 -7.426 1.00 1.00 O ATOM 0 H GLY A 28 46.057 -24.893 -3.831 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.639 -23.770 -4.831 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.241 -23.062 -4.872 1.00 1.00 H new ATOM 398 N ALA A 29 45.287 -25.421 -6.947 1.00 1.00 N ATOM 399 CA ALA A 29 45.423 -25.806 -8.346 1.00 1.00 C ATOM 400 C ALA A 29 44.334 -26.800 -8.739 1.00 1.00 C ATOM 401 O ALA A 29 44.162 -27.111 -9.917 1.00 1.00 O ATOM 402 CB ALA A 29 46.798 -26.435 -8.584 1.00 1.00 C ATOM 0 H ALA A 29 45.622 -26.116 -6.280 1.00 1.00 H new ATOM 0 HA ALA A 29 45.321 -24.911 -8.959 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.891 -26.720 -9.632 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.576 -25.714 -8.333 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.907 -27.320 -7.957 1.00 1.00 H new ATOM 408 N LEU A 30 43.603 -27.293 -7.743 1.00 1.00 N ATOM 409 CA LEU A 30 42.532 -28.252 -7.996 1.00 1.00 C ATOM 410 C LEU A 30 41.278 -27.878 -7.210 1.00 1.00 C ATOM 411 O LEU A 30 40.259 -28.564 -7.287 1.00 1.00 O ATOM 412 CB LEU A 30 42.985 -29.658 -7.596 1.00 1.00 C ATOM 413 CG LEU A 30 43.341 -29.679 -6.110 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.268 -30.452 -5.338 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.695 -30.365 -5.920 1.00 1.00 C ATOM 0 H LEU A 30 43.731 -27.047 -6.761 1.00 1.00 H new ATOM 0 HA LEU A 30 42.299 -28.233 -9.061 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.193 -30.378 -7.801 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.848 -29.956 -8.191 1.00 1.00 H new ATOM 0 HG LEU A 30 43.394 -28.657 -5.736 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.522 -30.467 -4.278 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.302 -29.966 -5.473 1.00 1.00 H new ATOM 0 HD13 LEU A 30 42.215 -31.474 -5.713 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.950 -30.380 -4.860 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.641 -31.387 -6.295 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.461 -29.817 -6.469 1.00 1.00 H new ATOM 446 N PRO A 32 39.537 -24.967 -7.593 1.00 1.00 N ATOM 447 CA PRO A 32 38.555 -24.282 -8.487 1.00 1.00 C ATOM 448 C PRO A 32 37.546 -25.259 -9.086 1.00 1.00 C ATOM 449 O PRO A 32 36.433 -24.874 -9.445 1.00 1.00 O ATOM 450 CB PRO A 32 39.417 -23.652 -9.587 1.00 1.00 C ATOM 451 CG PRO A 32 40.801 -23.597 -9.033 1.00 1.00 C ATOM 452 CD PRO A 32 40.919 -24.760 -8.054 1.00 1.00 C ATOM 0 HA PRO A 32 37.960 -23.550 -7.942 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.384 -24.247 -10.500 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.058 -22.655 -9.843 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.541 -23.682 -9.828 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.981 -22.647 -8.531 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.318 -25.652 -8.537 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.586 -24.521 -7.226 1.00 1.00 H new ATOM 460 N ALA A 33 37.943 -26.523 -9.189 1.00 1.00 N ATOM 461 CA ALA A 33 37.066 -27.546 -9.746 1.00 1.00 C ATOM 462 C ALA A 33 35.762 -27.622 -8.958 1.00 1.00 C ATOM 463 O ALA A 33 34.697 -27.273 -9.467 1.00 1.00 O ATOM 464 CB ALA A 33 37.764 -28.907 -9.714 1.00 1.00 C ATOM 0 H ALA A 33 38.860 -26.862 -8.896 1.00 1.00 H new ATOM 0 HA ALA A 33 36.838 -27.279 -10.778 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.102 -29.665 -10.132 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.680 -28.860 -10.303 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.008 -29.166 -8.684 1.00 1.00 H new ATOM 470 N ILE A 34 35.853 -28.079 -7.714 1.00 1.00 N ATOM 471 CA ILE A 34 34.673 -28.197 -6.865 1.00 1.00 C ATOM 472 C ILE A 34 33.856 -26.910 -6.905 1.00 1.00 C ATOM 473 O ILE A 34 32.627 -26.944 -6.953 1.00 1.00 O ATOM 474 CB ILE A 34 35.096 -28.501 -5.424 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.331 -30.009 -5.270 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.005 -28.042 -4.451 1.00 1.00 C ATOM 477 CD1 ILE A 34 34.019 -30.713 -4.905 1.00 1.00 C ATOM 0 H ILE A 34 36.725 -28.372 -7.273 1.00 1.00 H new ATOM 0 HA ILE A 34 34.055 -29.014 -7.238 1.00 1.00 H new ATOM 0 HB ILE A 34 36.018 -27.965 -5.198 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.727 -30.420 -6.199 1.00 1.00 H new ATOM 0 HG13 ILE A 34 36.078 -30.191 -4.497 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.313 -28.262 -3.429 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.848 -26.969 -4.560 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.076 -28.569 -4.671 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.198 -31.783 -4.798 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.641 -30.313 -3.964 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.284 -30.545 -5.693 1.00 1.00 H new ATOM 489 N TYR A 35 34.547 -25.774 -6.883 1.00 1.00 N ATOM 490 CA TYR A 35 33.875 -24.481 -6.916 1.00 1.00 C ATOM 491 C TYR A 35 33.102 -24.313 -8.221 1.00 1.00 C ATOM 492 O TYR A 35 31.887 -24.121 -8.214 1.00 1.00 O ATOM 493 CB TYR A 35 34.900 -23.355 -6.778 1.00 1.00 C ATOM 494 CG TYR A 35 34.805 -22.755 -5.396 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.384 -23.415 -4.305 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.138 -21.539 -5.205 1.00 1.00 C ATOM 497 CE1 TYR A 35 35.295 -22.859 -3.024 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.049 -20.983 -3.923 1.00 1.00 C ATOM 499 CZ TYR A 35 34.628 -21.644 -2.832 1.00 1.00 C ATOM 500 OH TYR A 35 34.541 -21.096 -1.568 1.00 1.00 O ATOM 0 H TYR A 35 35.565 -25.723 -6.843 1.00 1.00 H new ATOM 0 HA TYR A 35 33.174 -24.436 -6.083 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.905 -23.740 -6.951 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.718 -22.589 -7.532 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.899 -24.353 -4.452 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.692 -21.030 -6.047 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.742 -23.368 -2.183 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.534 -20.045 -3.775 1.00 1.00 H new ATOM 0 HH TYR A 35 34.046 -20.251 -1.611 1.00 1.00 H new ATOM 510 N MET A 36 33.816 -24.385 -9.339 1.00 1.00 N ATOM 511 CA MET A 36 33.188 -24.238 -10.647 1.00 1.00 C ATOM 512 C MET A 36 32.121 -25.309 -10.852 1.00 1.00 C ATOM 513 O MET A 36 30.964 -25.000 -11.138 1.00 1.00 O ATOM 514 CB MET A 36 34.244 -24.349 -11.749 1.00 1.00 C ATOM 515 CG MET A 36 34.758 -22.953 -12.105 1.00 1.00 C ATOM 516 SD MET A 36 35.120 -22.037 -10.587 1.00 1.00 S ATOM 517 CE MET A 36 34.047 -20.618 -10.917 1.00 1.00 C ATOM 0 H MET A 36 34.823 -24.543 -9.366 1.00 1.00 H new ATOM 0 HA MET A 36 32.716 -23.257 -10.695 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.069 -24.978 -11.415 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.816 -24.827 -12.631 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.656 -23.030 -12.719 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.013 -22.419 -12.695 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.115 -19.910 -10.091 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.362 -20.130 -11.840 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.016 -20.957 -11.020 1.00 1.00 H new ATOM 527 N LEU A 37 32.519 -26.568 -10.705 1.00 1.00 N ATOM 528 CA LEU A 37 31.589 -27.679 -10.877 1.00 1.00 C ATOM 529 C LEU A 37 30.320 -27.449 -10.064 1.00 1.00 C ATOM 530 O LEU A 37 29.235 -27.878 -10.455 1.00 1.00 O ATOM 531 CB LEU A 37 32.250 -28.986 -10.436 1.00 1.00 C ATOM 532 CG LEU A 37 31.402 -30.170 -10.902 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.041 -30.802 -12.139 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.323 -31.212 -9.783 1.00 1.00 C ATOM 0 H LEU A 37 33.472 -26.844 -10.469 1.00 1.00 H new ATOM 0 HA LEU A 37 31.323 -27.744 -11.932 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.254 -29.057 -10.854 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.355 -29.005 -9.351 1.00 1.00 H new ATOM 0 HG LEU A 37 30.399 -29.822 -11.149 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.436 -31.646 -12.470 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.099 -30.062 -12.937 1.00 1.00 H new ATOM 0 HD13 LEU A 37 33.044 -31.150 -11.893 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.719 -32.056 -10.114 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.327 -31.558 -9.537 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.867 -30.764 -8.900 1.00 1.00 H new ATOM 546 N VAL A 38 30.463 -26.768 -8.931 1.00 1.00 N ATOM 547 CA VAL A 38 29.320 -26.488 -8.070 1.00 1.00 C ATOM 548 C VAL A 38 28.665 -25.167 -8.463 1.00 1.00 C ATOM 549 O VAL A 38 27.511 -24.909 -8.118 1.00 1.00 O ATOM 550 CB VAL A 38 29.769 -26.422 -6.610 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.625 -25.887 -5.747 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.154 -27.825 -6.132 1.00 1.00 C ATOM 0 H VAL A 38 31.352 -26.402 -8.590 1.00 1.00 H new ATOM 0 HA VAL A 38 28.593 -27.292 -8.190 1.00 1.00 H new ATOM 0 HB VAL A 38 30.629 -25.758 -6.524 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.946 -25.840 -4.706 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.349 -24.889 -6.087 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.764 -26.550 -5.832 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.474 -27.780 -5.091 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.293 -28.488 -6.218 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.969 -28.208 -6.746 1.00 1.00 H new ATOM 562 N PHE A 39 29.408 -24.335 -9.186 1.00 1.00 N ATOM 563 CA PHE A 39 28.888 -23.044 -9.620 1.00 1.00 C ATOM 564 C PHE A 39 27.991 -23.210 -10.842 1.00 1.00 C ATOM 565 O PHE A 39 26.815 -22.846 -10.816 1.00 1.00 O ATOM 566 CB PHE A 39 30.045 -22.102 -9.958 1.00 1.00 C ATOM 567 CG PHE A 39 29.513 -20.705 -10.168 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.920 -20.357 -11.387 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.615 -19.756 -9.144 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.428 -19.061 -11.581 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.123 -18.460 -9.338 1.00 1.00 C ATOM 572 CZ PHE A 39 28.529 -18.113 -10.556 1.00 1.00 C ATOM 0 H PHE A 39 30.365 -24.530 -9.482 1.00 1.00 H new ATOM 0 HA PHE A 39 28.299 -22.619 -8.807 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.778 -22.106 -9.152 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.557 -22.446 -10.856 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.842 -21.088 -12.178 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.074 -20.024 -8.204 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.970 -18.792 -12.522 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.202 -17.728 -8.548 1.00 1.00 H new ATOM 0 HZ PHE A 39 28.148 -17.113 -10.706 1.00 1.00 H new ATOM 582 N LEU A 40 28.554 -23.762 -11.912 1.00 1.00 N ATOM 583 CA LEU A 40 27.794 -23.972 -13.139 1.00 1.00 C ATOM 584 C LEU A 40 26.662 -24.967 -12.904 1.00 1.00 C ATOM 585 O LEU A 40 25.913 -25.297 -13.824 1.00 1.00 O ATOM 586 CB LEU A 40 28.716 -24.496 -14.242 1.00 1.00 C ATOM 587 CG LEU A 40 29.339 -25.820 -13.799 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.646 -26.978 -14.521 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.830 -25.824 -14.148 1.00 1.00 C ATOM 0 H LEU A 40 29.526 -24.070 -11.955 1.00 1.00 H new ATOM 0 HA LEU A 40 27.366 -23.018 -13.447 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.153 -24.637 -15.165 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.498 -23.767 -14.454 1.00 1.00 H new ATOM 0 HG LEU A 40 29.216 -25.936 -12.722 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.090 -27.922 -14.205 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.584 -26.977 -14.275 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.769 -26.861 -15.598 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.275 -26.768 -13.832 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.952 -25.707 -15.225 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.326 -25.000 -13.635 1.00 1.00 H new ATOM 601 N LEU A 41 26.544 -25.440 -11.669 1.00 1.00 N ATOM 602 CA LEU A 41 25.499 -26.398 -11.325 1.00 1.00 C ATOM 603 C LEU A 41 24.320 -25.692 -10.662 1.00 1.00 C ATOM 604 O LEU A 41 23.221 -25.648 -11.213 1.00 1.00 O ATOM 605 CB LEU A 41 26.057 -27.461 -10.377 1.00 1.00 C ATOM 606 CG LEU A 41 26.174 -28.797 -11.115 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.959 -29.787 -10.254 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.775 -29.357 -11.386 1.00 1.00 C ATOM 0 H LEU A 41 27.154 -25.179 -10.894 1.00 1.00 H new ATOM 0 HA LEU A 41 25.153 -26.874 -12.243 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.034 -27.153 -10.004 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.404 -27.569 -9.511 1.00 1.00 H new ATOM 0 HG LEU A 41 26.693 -28.644 -12.061 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.043 -30.739 -10.779 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.956 -29.390 -10.060 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.439 -29.939 -9.308 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.859 -30.308 -11.912 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.255 -29.510 -10.440 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.214 -28.652 -11.999 1.00 1.00 H new ATOM 620 N GLY A 42 24.558 -25.143 -9.475 1.00 1.00 N ATOM 621 CA GLY A 42 23.507 -24.445 -8.743 1.00 1.00 C ATOM 622 C GLY A 42 23.511 -22.955 -9.070 1.00 1.00 C ATOM 623 O GLY A 42 22.845 -22.164 -8.401 1.00 1.00 O ATOM 0 H GLY A 42 25.462 -25.167 -9.003 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.537 -24.874 -8.995 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.649 -24.586 -7.672 1.00 1.00 H new ATOM 627 N THR A 43 24.265 -22.579 -10.099 1.00 1.00 N ATOM 628 CA THR A 43 24.347 -21.181 -10.505 1.00 1.00 C ATOM 629 C THR A 43 24.233 -21.053 -12.020 1.00 1.00 C ATOM 630 O THR A 43 24.836 -20.167 -12.626 1.00 1.00 O ATOM 631 CB THR A 43 25.675 -20.578 -10.037 1.00 1.00 C ATOM 632 OG1 THR A 43 26.225 -21.391 -9.010 1.00 1.00 O ATOM 633 CG2 THR A 43 25.435 -19.166 -9.502 1.00 1.00 C ATOM 0 H THR A 43 24.824 -23.219 -10.663 1.00 1.00 H new ATOM 0 HA THR A 43 23.520 -20.640 -10.045 1.00 1.00 H new ATOM 0 HB THR A 43 26.370 -20.532 -10.875 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.397 -22.290 -9.361 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.380 -18.737 -9.169 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.013 -18.545 -10.292 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.740 -19.208 -8.663 1.00 1.00 H new ATOM 641 N THR A 44 23.452 -21.943 -12.625 1.00 1.00 N ATOM 642 CA THR A 44 23.261 -21.921 -14.071 1.00 1.00 C ATOM 643 C THR A 44 21.791 -22.129 -14.418 1.00 1.00 C ATOM 644 O THR A 44 21.208 -21.359 -15.181 1.00 1.00 O ATOM 645 CB THR A 44 24.102 -23.021 -14.725 1.00 1.00 C ATOM 646 OG1 THR A 44 25.461 -22.609 -14.772 1.00 1.00 O ATOM 647 CG2 THR A 44 23.595 -23.276 -16.145 1.00 1.00 C ATOM 0 H THR A 44 22.945 -22.683 -12.140 1.00 1.00 H new ATOM 0 HA THR A 44 23.579 -20.949 -14.447 1.00 1.00 H new ATOM 0 HB THR A 44 24.019 -23.938 -14.142 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.021 -23.362 -15.054 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.194 -24.059 -16.610 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.552 -23.591 -16.108 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.677 -22.360 -16.731 1.00 1.00 H new ATOM 655 N GLY A 45 21.197 -23.175 -13.850 1.00 1.00 N ATOM 656 CA GLY A 45 19.793 -23.478 -14.103 1.00 1.00 C ATOM 657 C GLY A 45 18.936 -23.123 -12.894 1.00 1.00 C ATOM 658 O GLY A 45 17.713 -23.268 -12.922 1.00 1.00 O ATOM 0 H GLY A 45 21.663 -23.823 -13.215 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.448 -22.922 -14.975 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.681 -24.537 -14.335 1.00 1.00 H new ATOM 662 N ASN A 46 19.585 -22.657 -11.831 1.00 1.00 N ATOM 663 CA ASN A 46 18.873 -22.283 -10.615 1.00 1.00 C ATOM 664 C ASN A 46 18.446 -20.819 -10.671 1.00 1.00 C ATOM 665 O ASN A 46 17.288 -20.490 -10.414 1.00 1.00 O ATOM 666 CB ASN A 46 19.767 -22.510 -9.395 1.00 1.00 C ATOM 667 CG ASN A 46 19.516 -23.899 -8.817 1.00 1.00 C ATOM 668 OD1 ASN A 46 18.719 -24.052 -7.891 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.153 -24.926 -9.310 1.00 1.00 N ATOM 0 H ASN A 46 20.596 -22.530 -11.787 1.00 1.00 H new ATOM 0 HA ASN A 46 17.982 -22.906 -10.533 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.815 -22.408 -9.677 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.565 -21.751 -8.640 1.00 1.00 H new ATOM 0 HD21 ASN A 46 19.991 -25.858 -8.928 1.00 1.00 H new ATOM 0 HD22 ASN A 46 20.813 -24.797 -10.077 1.00 1.00 H new ATOM 676 N GLY A 47 19.390 -19.947 -11.007 1.00 1.00 N ATOM 677 CA GLY A 47 19.101 -18.520 -11.093 1.00 1.00 C ATOM 678 C GLY A 47 18.178 -18.221 -12.270 1.00 1.00 C ATOM 679 O GLY A 47 17.158 -17.549 -12.117 1.00 1.00 O ATOM 0 H GLY A 47 20.354 -20.200 -11.223 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.636 -18.183 -10.167 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.031 -17.963 -11.204 1.00 1.00 H new ATOM 683 N LEU A 48 18.543 -18.725 -13.444 1.00 1.00 N ATOM 684 CA LEU A 48 17.739 -18.505 -14.642 1.00 1.00 C ATOM 685 C LEU A 48 16.292 -18.920 -14.395 1.00 1.00 C ATOM 686 O LEU A 48 15.361 -18.176 -14.705 1.00 1.00 O ATOM 687 CB LEU A 48 18.316 -19.311 -15.811 1.00 1.00 C ATOM 688 CG LEU A 48 17.580 -18.960 -17.111 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.824 -17.492 -17.479 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.094 -19.856 -18.240 1.00 1.00 C ATOM 0 H LEU A 48 19.383 -19.284 -13.592 1.00 1.00 H new ATOM 0 HA LEU A 48 17.763 -17.443 -14.888 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.380 -19.099 -15.918 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.222 -20.378 -15.608 1.00 1.00 H new ATOM 0 HG LEU A 48 16.511 -19.117 -16.968 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.296 -17.256 -18.403 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.457 -16.850 -16.678 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.892 -17.324 -17.618 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.574 -19.610 -19.166 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.164 -19.697 -18.372 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.911 -20.900 -17.988 1.00 1.00 H new ATOM 702 N VAL A 49 16.110 -20.113 -13.837 1.00 1.00 N ATOM 703 CA VAL A 49 14.772 -20.616 -13.554 1.00 1.00 C ATOM 704 C VAL A 49 14.041 -19.686 -12.592 1.00 1.00 C ATOM 705 O VAL A 49 13.119 -18.971 -12.984 1.00 1.00 O ATOM 706 CB VAL A 49 14.858 -22.017 -12.946 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.524 -22.372 -12.289 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.168 -23.032 -14.049 1.00 1.00 C ATOM 0 H VAL A 49 16.867 -20.745 -13.574 1.00 1.00 H new ATOM 0 HA VAL A 49 14.216 -20.660 -14.491 1.00 1.00 H new ATOM 0 HB VAL A 49 15.649 -22.039 -12.196 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.586 -23.370 -11.856 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.301 -21.649 -11.504 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.732 -22.350 -13.038 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.230 -24.031 -13.617 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.376 -23.009 -14.798 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.119 -22.780 -14.518 1.00 1.00 H new ATOM 718 N LEU A 50 14.458 -19.702 -11.330 1.00 1.00 N ATOM 719 CA LEU A 50 13.836 -18.857 -10.318 1.00 1.00 C ATOM 720 C LEU A 50 13.556 -17.466 -10.878 1.00 1.00 C ATOM 721 O LEU A 50 12.605 -16.801 -10.468 1.00 1.00 O ATOM 722 CB LEU A 50 14.753 -18.742 -9.098 1.00 1.00 C ATOM 723 CG LEU A 50 14.657 -20.021 -8.266 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.978 -20.251 -7.529 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.524 -19.882 -7.247 1.00 1.00 C ATOM 0 H LEU A 50 15.219 -20.287 -10.986 1.00 1.00 H new ATOM 0 HA LEU A 50 12.892 -19.314 -10.022 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.782 -18.580 -9.417 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.467 -17.881 -8.495 1.00 1.00 H new ATOM 0 HG LEU A 50 14.455 -20.867 -8.923 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.910 -21.163 -6.936 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.787 -20.349 -8.253 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.180 -19.405 -6.872 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.455 -20.793 -6.653 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.727 -19.036 -6.591 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.582 -19.717 -7.770 1.00 1.00 H new ATOM 737 N TRP A 51 14.391 -17.033 -11.818 1.00 1.00 N ATOM 738 CA TRP A 51 14.222 -15.718 -12.426 1.00 1.00 C ATOM 739 C TRP A 51 13.093 -15.742 -13.452 1.00 1.00 C ATOM 740 O TRP A 51 12.194 -14.902 -13.419 1.00 1.00 O ATOM 741 CB TRP A 51 15.523 -15.286 -13.105 1.00 1.00 C ATOM 742 CG TRP A 51 15.293 -14.018 -13.862 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.457 -12.772 -13.359 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.858 -13.848 -15.243 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.151 -11.850 -14.343 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.776 -12.463 -15.521 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.530 -14.752 -16.269 1.00 1.00 C ATOM 748 CZ2 TRP A 51 14.383 -11.992 -16.774 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.133 -14.280 -17.532 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.060 -12.903 -17.784 1.00 1.00 C ATOM 0 H TRP A 51 15.184 -17.568 -12.172 1.00 1.00 H new ATOM 0 HA TRP A 51 13.968 -15.006 -11.641 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.304 -15.140 -12.359 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.870 -16.068 -13.781 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.775 -12.537 -12.354 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.197 -10.839 -14.214 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.583 -15.815 -16.085 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.329 -10.930 -16.963 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.883 -14.983 -18.313 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.755 -12.547 -18.757 1.00 1.00 H new ATOM 761 N THR A 52 13.146 -16.710 -14.360 1.00 1.00 N ATOM 762 CA THR A 52 12.121 -16.834 -15.390 1.00 1.00 C ATOM 763 C THR A 52 10.767 -17.146 -14.762 1.00 1.00 C ATOM 764 O THR A 52 9.749 -16.559 -15.129 1.00 1.00 O ATOM 765 CB THR A 52 12.500 -17.946 -16.372 1.00 1.00 C ATOM 766 OG1 THR A 52 13.417 -17.437 -17.330 1.00 1.00 O ATOM 767 CG2 THR A 52 11.246 -18.455 -17.085 1.00 1.00 C ATOM 0 H THR A 52 13.882 -17.415 -14.404 1.00 1.00 H new ATOM 0 HA THR A 52 12.051 -15.886 -15.924 1.00 1.00 H new ATOM 0 HB THR A 52 12.961 -18.769 -15.826 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.444 -16.459 -17.270 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.520 -19.246 -17.783 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.543 -18.847 -16.350 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.780 -17.635 -17.631 1.00 1.00 H new ATOM 775 N VAL A 53 10.762 -18.076 -13.812 1.00 1.00 N ATOM 776 CA VAL A 53 9.526 -18.461 -13.138 1.00 1.00 C ATOM 777 C VAL A 53 8.877 -17.252 -12.474 1.00 1.00 C ATOM 778 O VAL A 53 7.671 -17.036 -12.599 1.00 1.00 O ATOM 779 CB VAL A 53 9.819 -19.528 -12.082 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.583 -19.731 -11.204 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.171 -20.847 -12.776 1.00 1.00 C ATOM 0 H VAL A 53 11.593 -18.574 -13.493 1.00 1.00 H new ATOM 0 HA VAL A 53 8.839 -18.864 -13.883 1.00 1.00 H new ATOM 0 HB VAL A 53 10.656 -19.206 -11.463 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.792 -20.491 -10.452 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.329 -18.793 -10.711 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.746 -20.054 -11.823 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.380 -21.609 -12.025 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.333 -21.168 -13.394 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.051 -20.705 -13.403 1.00 1.00 H new ATOM 791 N PHE A 54 9.683 -16.467 -11.769 1.00 1.00 N ATOM 792 CA PHE A 54 9.175 -15.281 -11.088 1.00 1.00 C ATOM 793 C PHE A 54 8.529 -14.325 -12.084 1.00 1.00 C ATOM 794 O PHE A 54 7.808 -13.405 -11.696 1.00 1.00 O ATOM 795 CB PHE A 54 10.317 -14.570 -10.360 1.00 1.00 C ATOM 796 CG PHE A 54 10.335 -14.999 -8.912 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.222 -16.355 -8.583 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.465 -14.040 -7.900 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.238 -16.752 -7.241 1.00 1.00 C ATOM 800 CE2 PHE A 54 10.481 -14.438 -6.558 1.00 1.00 C ATOM 801 CZ PHE A 54 10.368 -15.794 -6.228 1.00 1.00 C ATOM 0 H PHE A 54 10.684 -16.628 -11.654 1.00 1.00 H new ATOM 0 HA PHE A 54 8.422 -15.594 -10.365 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.269 -14.810 -10.833 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.190 -13.490 -10.429 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.123 -17.094 -9.364 1.00 1.00 H new ATOM 0 HD2 PHE A 54 10.553 -12.994 -8.155 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.150 -17.798 -6.987 1.00 1.00 H new ATOM 0 HE2 PHE A 54 10.581 -13.699 -5.777 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.381 -16.101 -5.193 1.00 1.00 H new ATOM 811 N ARG A 55 8.795 -14.548 -13.370 1.00 1.00 N ATOM 812 CA ARG A 55 8.237 -13.698 -14.419 1.00 1.00 C ATOM 813 C ARG A 55 7.194 -14.459 -15.234 1.00 1.00 C ATOM 814 O ARG A 55 6.735 -13.976 -16.268 1.00 1.00 O ATOM 815 CB ARG A 55 9.357 -13.215 -15.344 1.00 1.00 C ATOM 816 CG ARG A 55 9.943 -11.905 -14.806 1.00 1.00 C ATOM 817 CD ARG A 55 11.415 -11.799 -15.207 1.00 1.00 C ATOM 818 NE ARG A 55 12.254 -12.442 -14.201 1.00 1.00 N ATOM 819 CZ ARG A 55 12.374 -11.931 -12.980 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.748 -10.829 -12.668 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.118 -12.533 -12.093 1.00 1.00 N ATOM 0 H ARG A 55 9.389 -15.305 -13.709 1.00 1.00 H new ATOM 0 HA ARG A 55 7.755 -12.841 -13.948 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.138 -13.973 -15.412 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.970 -13.065 -16.352 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.386 -11.056 -15.202 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.848 -11.871 -13.721 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.571 -12.270 -16.177 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.697 -10.751 -15.312 1.00 1.00 H new ATOM 0 HE ARG A 55 12.756 -13.297 -14.439 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.166 -10.359 -13.362 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.841 -10.438 -11.731 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.606 -13.394 -12.337 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.211 -12.142 -11.156 1.00 1.00 H new ATOM 835 N LYS A 56 6.824 -15.646 -14.758 1.00 1.00 N ATOM 836 CA LYS A 56 5.830 -16.466 -15.446 1.00 1.00 C ATOM 837 C LYS A 56 4.670 -16.791 -14.511 1.00 1.00 C ATOM 838 O LYS A 56 3.546 -17.021 -14.956 1.00 1.00 O ATOM 839 CB LYS A 56 6.488 -17.757 -15.963 1.00 1.00 C ATOM 840 CG LYS A 56 6.229 -18.924 -14.993 1.00 1.00 C ATOM 841 CD LYS A 56 7.112 -20.128 -15.356 1.00 1.00 C ATOM 842 CE LYS A 56 6.338 -21.072 -16.278 1.00 1.00 C ATOM 843 NZ LYS A 56 5.916 -20.335 -17.503 1.00 1.00 N ATOM 0 H LYS A 56 7.196 -16.060 -13.903 1.00 1.00 H new ATOM 0 HA LYS A 56 5.435 -15.909 -16.295 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.094 -18.003 -16.949 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.561 -17.604 -16.078 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.436 -18.608 -13.971 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.178 -19.211 -15.031 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.023 -19.788 -15.848 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.416 -20.655 -14.451 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.961 -21.924 -16.550 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.465 -21.468 -15.760 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 5.669 -21.015 -18.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.088 -19.745 -17.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 6.696 -19.730 -17.830 1.00 1.00 H new ATOM 857 N LYS A 57 4.951 -16.808 -13.211 1.00 1.00 N ATOM 858 CA LYS A 57 3.924 -17.105 -12.221 1.00 1.00 C ATOM 859 C LYS A 57 3.380 -15.819 -11.609 1.00 1.00 C ATOM 860 O LYS A 57 2.181 -15.698 -11.354 1.00 1.00 O ATOM 861 CB LYS A 57 4.502 -17.993 -11.118 1.00 1.00 C ATOM 862 CG LYS A 57 4.067 -19.442 -11.346 1.00 1.00 C ATOM 863 CD LYS A 57 4.797 -20.356 -10.360 1.00 1.00 C ATOM 864 CE LYS A 57 4.373 -21.807 -10.599 1.00 1.00 C ATOM 865 NZ LYS A 57 5.585 -22.664 -10.721 1.00 1.00 N ATOM 0 H LYS A 57 5.875 -16.621 -12.822 1.00 1.00 H new ATOM 0 HA LYS A 57 3.108 -17.629 -12.719 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.590 -17.925 -11.115 1.00 1.00 H new ATOM 0 HB3 LYS A 57 4.159 -17.649 -10.142 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.989 -19.534 -11.214 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.289 -19.743 -12.370 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.875 -20.256 -10.485 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.566 -20.062 -9.336 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.749 -22.155 -9.776 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.772 -21.877 -11.506 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 5.298 -23.650 -10.883 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 6.163 -22.336 -11.521 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 6.141 -22.605 -9.844 1.00 1.00 H new ATOM 879 N GLY A 58 4.269 -14.859 -11.375 1.00 1.00 N ATOM 880 CA GLY A 58 3.867 -13.584 -10.792 1.00 1.00 C ATOM 881 C GLY A 58 3.277 -12.662 -11.853 1.00 1.00 C ATOM 882 O GLY A 58 2.423 -11.826 -11.558 1.00 1.00 O ATOM 0 H GLY A 58 5.265 -14.938 -11.578 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.133 -13.755 -10.004 1.00 1.00 H new ATOM 0 HA3 GLY A 58 4.728 -13.105 -10.326 1.00 1.00 H new ATOM 886 N HIS A 59 3.740 -12.818 -13.089 1.00 1.00 N ATOM 887 CA HIS A 59 3.252 -11.992 -14.186 1.00 1.00 C ATOM 888 C HIS A 59 1.735 -12.095 -14.302 1.00 1.00 C ATOM 889 O HIS A 59 1.061 -11.124 -14.647 1.00 1.00 O ATOM 890 CB HIS A 59 3.896 -12.437 -15.502 1.00 1.00 C ATOM 891 CG HIS A 59 2.823 -12.715 -16.518 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.236 -11.707 -17.267 1.00 1.00 N ATOM 893 CD2 HIS A 59 2.220 -13.881 -16.919 1.00 1.00 C ATOM 894 CE1 HIS A 59 1.324 -12.281 -18.074 1.00 1.00 C ATOM 895 NE2 HIS A 59 1.274 -13.604 -17.902 1.00 1.00 N ATOM 0 H HIS A 59 4.447 -13.504 -13.354 1.00 1.00 H new ATOM 0 HA HIS A 59 3.520 -10.956 -13.981 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.568 -11.662 -15.870 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.498 -13.331 -15.340 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.445 -14.863 -16.531 1.00 1.00 H new ATOM 0 HE1 HIS A 59 0.708 -11.737 -18.775 1.00 1.00 H new ATOM 0 HE2 HIS A 59 0.672 -14.269 -18.387 1.00 1.00 H new